REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1a5r_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMSDQEAKP STEDLGDKKE GEYIKLKVIG QDSSEIHFKV KMTTHLKKLK DATA SEQUENCE ESYCQRQGVP MNSLRFLFEG QRIADNHTPK ELGMEEEDVI EVYQEQTGGH DATA SEQUENCE STV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.900 174.900 0.000 0.000 0.946 -1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 0 S N -0.431 115.269 115.700 0.000 0.000 2.627 0 S HA 0.248 4.718 4.470 0.000 0.000 0.283 0 S C 0.441 175.042 174.600 0.000 0.000 1.127 0 S CA -0.580 57.620 58.200 0.000 0.000 0.863 0 S CB 1.983 65.183 63.200 -0.000 0.000 1.121 0 S HN -0.547 7.763 8.310 0.000 0.000 0.479 1 M N 1.511 121.111 119.600 0.000 0.000 2.296 1 M HA -0.051 4.430 4.480 0.001 0.000 0.265 1 M C 0.511 176.811 176.300 0.000 0.000 1.064 1 M CA 1.916 57.216 55.300 0.000 0.000 1.109 1 M CB 0.456 33.056 32.600 0.000 0.000 1.396 1 M HN 0.413 8.703 8.290 0.000 0.000 0.430 2 S N -3.758 111.942 115.700 0.000 0.000 2.732 2 S HA 0.153 4.623 4.470 0.000 0.000 0.293 2 S C -1.377 173.223 174.600 0.000 0.000 1.159 2 S CA -1.167 57.033 58.200 0.000 0.000 0.847 2 S CB 2.370 65.570 63.200 0.000 0.000 1.169 2 S HN -0.526 7.761 8.310 0.000 0.023 0.501 3 D N -1.031 119.369 120.400 -0.000 0.000 2.123 3 D HA -0.257 4.383 4.640 -0.000 0.000 0.196 3 D C -0.113 176.187 176.300 -0.000 0.000 0.992 3 D CA 1.841 55.841 54.000 -0.000 0.000 0.833 3 D CB -0.056 40.744 40.800 -0.000 0.000 0.954 3 D HN 0.094 8.464 8.370 0.000 0.000 0.455 4 Q N 1.197 120.997 119.800 -0.000 0.000 2.314 4 Q HA -0.037 4.302 4.340 -0.000 0.000 0.258 4 Q C 0.730 176.729 176.000 -0.000 0.000 0.954 4 Q CA -0.244 55.559 55.803 -0.000 0.000 0.890 4 Q CB 1.066 29.804 28.738 -0.000 0.000 1.210 4 Q HN -0.477 7.788 8.270 -0.000 0.006 0.410 5 E N 2.628 122.828 120.200 -0.001 0.000 2.150 5 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 5 E C -0.310 176.290 176.600 -0.001 0.000 0.985 5 E CA 1.788 58.188 56.400 -0.001 0.000 0.814 5 E CB 0.219 29.918 29.700 -0.001 0.000 0.752 5 E HN 0.413 8.773 8.360 -0.001 0.000 0.466 6 A N -0.116 122.704 122.820 -0.001 0.000 2.337 6 A HA 0.193 4.513 4.320 -0.001 0.000 0.329 6 A C -1.164 176.419 177.584 -0.001 0.000 1.146 6 A CA -0.690 51.347 52.037 -0.001 0.000 0.800 6 A CB 1.486 20.486 19.000 -0.001 0.000 1.220 6 A HN -0.469 7.662 8.150 -0.001 0.019 0.472 7 K N 1.347 121.746 120.400 -0.001 0.000 2.203 7 K HA 0.367 4.686 4.320 -0.001 0.000 0.251 7 K C -2.335 174.265 176.600 -0.001 0.000 0.944 7 K CA -2.891 53.395 56.287 -0.001 0.000 0.829 7 K CB 0.852 33.351 32.500 -0.001 0.000 1.125 7 K HN 0.214 8.464 8.250 -0.001 0.000 0.430 8 P HA 0.162 4.581 4.420 -0.002 0.000 0.269 8 P C 0.330 177.629 177.300 -0.002 0.000 1.209 8 P CA -0.472 62.627 63.100 -0.001 0.000 0.776 8 P CB 0.868 32.567 31.700 -0.001 0.000 0.876 9 S N 0.692 116.391 115.700 -0.002 0.000 2.399 9 S HA -0.305 4.163 4.470 -0.002 0.000 0.231 9 S C 0.602 175.201 174.600 -0.002 0.000 1.022 9 S CA 2.529 60.728 58.200 -0.002 0.000 0.983 9 S CB -0.102 63.096 63.200 -0.003 0.000 0.803 9 S HN 0.266 8.575 8.310 -0.002 0.000 0.480 10 T N 0.439 114.992 114.554 -0.002 0.000 2.821 10 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 10 T C 1.309 176.008 174.700 -0.001 0.000 1.046 10 T CA 2.474 64.573 62.100 -0.002 0.000 1.139 10 T CB 0.009 68.876 68.868 -0.001 0.000 0.871 10 T HN -0.274 7.944 8.240 -0.002 0.021 0.454 11 E N 0.167 120.366 120.200 -0.001 0.000 2.118 11 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 11 E C 0.124 176.723 176.600 -0.001 0.000 0.992 11 E CA 1.531 57.931 56.400 -0.001 0.000 0.804 11 E CB 0.186 29.886 29.700 -0.001 0.000 0.741 11 E HN -0.554 7.713 8.360 -0.001 0.092 0.458 12 D N -1.984 118.416 120.400 -0.001 0.000 2.313 12 D HA 0.085 4.725 4.640 -0.000 0.000 0.239 12 D C 0.927 177.226 176.300 -0.001 0.000 1.142 12 D CA -0.141 53.859 54.000 -0.001 0.000 0.847 12 D CB 0.619 41.419 40.800 -0.001 0.000 1.082 12 D HN -0.706 7.656 8.370 -0.001 0.007 0.480 13 L N 4.696 125.919 121.223 -0.001 0.000 2.083 13 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 13 L C 0.801 177.670 176.870 -0.002 0.000 1.083 13 L CA 0.683 55.522 54.840 -0.001 0.000 0.752 13 L CB 0.335 42.394 42.059 -0.000 0.000 0.899 13 L HN 0.319 8.549 8.230 -0.000 0.000 0.433 14 G N -3.142 105.657 108.800 -0.001 0.000 2.642 14 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.231 14 G HA3 -0.403 3.555 3.960 -0.003 0.000 0.231 14 G C -1.627 173.271 174.900 -0.002 0.000 1.338 14 G CA -0.486 44.613 45.100 -0.002 0.000 0.883 14 G HN -0.580 7.700 8.290 -0.001 0.009 0.570 15 D N 1.940 122.338 120.400 -0.004 0.000 2.425 15 D HA 0.062 4.701 4.640 -0.001 0.000 0.240 15 D C -0.350 175.947 176.300 -0.005 0.000 1.080 15 D CA -0.645 53.353 54.000 -0.003 0.000 0.836 15 D CB 0.472 41.270 40.800 -0.004 0.000 1.125 15 D HN -0.004 8.363 8.370 -0.005 0.000 0.525 16 K N 4.656 125.054 120.400 -0.004 0.000 2.276 16 K HA 0.118 4.434 4.320 -0.006 0.000 0.285 16 K C -0.676 175.921 176.600 -0.006 0.000 1.062 16 K CA -0.859 55.425 56.287 -0.005 0.000 0.918 16 K CB 0.388 32.886 32.500 -0.002 0.000 1.055 16 K HN 0.223 8.471 8.250 -0.002 0.000 0.477 17 K N 5.218 125.612 120.400 -0.010 0.000 2.413 17 K HA 0.094 4.409 4.320 -0.008 0.000 0.257 17 K C 0.631 177.223 176.600 -0.013 0.000 0.946 17 K CA -0.460 55.819 56.287 -0.013 0.000 0.823 17 K CB 1.498 33.983 32.500 -0.024 0.000 1.109 17 K HN 0.337 8.580 8.250 -0.012 0.000 0.427 18 E N 5.114 125.312 120.200 -0.003 0.000 2.204 18 E HA -0.194 4.159 4.350 0.004 0.000 0.194 18 E C -0.045 176.551 176.600 -0.007 0.000 0.989 18 E CA 1.656 58.059 56.400 0.005 0.000 0.824 18 E CB 0.523 30.238 29.700 0.024 0.000 0.756 18 E HN 0.224 8.832 8.360 0.003 -0.247 0.477 19 G N -2.041 106.739 108.800 -0.033 0.000 2.364 19 G HA2 -0.056 3.842 3.960 -0.104 0.000 0.286 19 G HA3 -0.056 3.836 3.960 -0.113 0.000 0.286 19 G C -2.136 172.655 174.900 -0.182 0.000 1.241 19 G CA -0.000 45.035 45.100 -0.109 0.000 0.887 19 G HN -0.789 7.458 8.290 -0.026 0.028 0.484 20 E N -2.316 117.650 120.200 -0.390 0.000 2.403 20 E HA -0.007 4.222 4.350 -0.201 0.000 0.187 20 E C -1.334 175.064 176.600 -0.337 0.000 1.073 20 E CA 0.542 56.721 56.400 -0.369 0.000 0.888 20 E CB -0.001 29.433 29.700 -0.443 0.000 1.035 20 E HN 0.200 8.233 8.360 -0.545 0.000 0.471 21 Y N -1.970 118.323 120.300 -0.011 0.000 2.409 21 Y HA 0.802 5.492 4.550 -0.020 -0.152 0.339 21 Y C 0.330 176.211 175.900 -0.031 0.000 1.033 21 Y CA -2.996 55.093 58.100 -0.019 0.000 1.094 21 Y CB 1.959 40.414 38.460 -0.009 0.000 1.210 21 Y HN -0.788 7.293 8.280 -0.165 0.100 0.456 22 I N -3.339 117.307 120.570 0.126 0.000 2.947 22 I HA 0.680 5.016 4.170 0.034 -0.145 0.314 22 I C -1.333 174.764 176.117 -0.034 0.000 1.028 22 I CA -2.869 58.449 61.300 0.030 0.000 1.077 22 I CB 3.194 41.200 38.000 0.010 0.000 1.274 22 I HN 1.020 9.200 8.210 0.141 0.114 0.485 23 K N 1.698 122.067 120.400 -0.052 0.000 2.206 23 K HA 0.044 4.291 4.320 -0.121 0.000 0.268 23 K C -1.657 174.842 176.600 -0.168 0.000 1.111 23 K CA -0.761 55.467 56.287 -0.098 0.000 0.955 23 K CB -0.267 32.206 32.500 -0.045 0.000 1.406 23 K HN 0.259 8.320 8.250 -0.030 0.170 0.427 24 L N 7.548 128.568 121.223 -0.338 0.000 2.296 24 L HA 0.548 4.942 4.340 -0.256 -0.207 0.286 24 L C -2.133 174.399 176.870 -0.563 0.000 1.023 24 L CA -2.211 52.387 54.840 -0.403 0.000 0.812 24 L CB 2.974 44.785 42.059 -0.413 0.000 1.223 24 L HN 0.186 8.156 8.230 -0.433 0.000 0.421 25 K N 6.689 126.901 120.400 -0.314 0.000 2.426 25 K HA 0.978 5.388 4.320 -0.188 -0.203 0.254 25 K C -1.820 174.613 176.600 -0.279 0.000 0.936 25 K CA -2.042 54.103 56.287 -0.236 0.000 0.801 25 K CB 3.038 35.525 32.500 -0.021 0.000 1.139 25 K HN 0.056 8.158 8.250 -0.247 0.000 0.424 26 V N 0.159 119.894 119.914 -0.297 0.000 2.604 26 V HA 1.136 5.306 4.120 -0.344 -0.256 0.305 26 V C -1.459 174.402 176.094 -0.389 0.000 1.043 26 V CA -3.081 58.985 62.300 -0.390 0.000 0.888 26 V CB 2.686 34.190 31.823 -0.532 0.000 0.995 26 V HN -0.038 8.042 8.190 -0.183 0.000 0.429 27 I N -1.578 118.803 120.570 -0.315 0.000 2.740 27 I HA 0.807 4.958 4.170 -0.206 -0.105 0.303 27 I C -1.667 174.305 176.117 -0.243 0.000 1.044 27 I CA -2.763 58.394 61.300 -0.239 0.000 1.064 27 I CB 3.734 41.614 38.000 -0.201 0.000 1.249 27 I HN 0.085 8.109 8.210 -0.310 0.000 0.433 28 G N -0.482 108.214 108.800 -0.173 0.000 2.432 28 G HA2 0.480 4.513 3.960 -0.334 0.000 0.331 28 G HA3 0.480 4.359 3.960 -0.135 0.000 0.331 28 G C -0.678 174.104 174.900 -0.196 0.000 1.170 28 G CA -1.826 43.147 45.100 -0.212 0.000 0.943 28 G HN -0.194 8.026 8.290 -0.116 0.000 0.483 29 Q N 2.570 122.225 119.800 -0.241 0.000 2.308 29 Q HA -0.348 3.910 4.340 -0.137 0.000 0.209 29 Q C 0.375 176.338 176.000 -0.060 0.000 0.985 29 Q CA 3.031 58.755 55.803 -0.132 0.000 0.881 29 Q CB 0.230 28.937 28.738 -0.051 0.000 0.917 29 Q HN 0.029 8.097 8.270 -0.338 0.000 0.443 30 D N -4.781 115.585 120.400 -0.056 0.000 2.346 30 D HA -0.126 4.504 4.640 -0.017 0.000 0.248 30 D C -0.204 176.079 176.300 -0.030 0.000 1.173 30 D CA -0.334 53.648 54.000 -0.030 0.000 0.878 30 D CB -1.527 39.257 40.800 -0.025 0.000 0.919 30 D HN 0.001 8.268 8.370 -0.075 0.058 0.513 31 S N -2.139 113.537 115.700 -0.041 0.000 3.749 31 S HA -0.354 4.094 4.470 -0.036 0.000 0.348 31 S C -1.297 173.286 174.600 -0.028 0.000 1.045 31 S CA 1.667 59.848 58.200 -0.031 0.000 1.051 31 S CB -1.862 61.329 63.200 -0.016 0.000 0.898 31 S HN -0.141 7.997 8.310 -0.055 0.138 0.472 32 S N 0.671 116.346 115.700 -0.041 0.000 2.451 32 S HA 0.144 4.603 4.470 -0.018 0.000 0.301 32 S C -1.597 172.970 174.600 -0.055 0.000 1.116 32 S CA 0.122 58.304 58.200 -0.030 0.000 1.093 32 S CB 1.784 64.977 63.200 -0.012 0.000 1.017 32 S HN -0.534 7.794 8.310 -0.060 -0.054 0.482 33 E N 5.884 126.053 120.200 -0.052 0.000 2.176 33 E HA 0.183 4.417 4.350 -0.192 0.000 0.267 33 E C -1.938 174.548 176.600 -0.190 0.000 0.893 33 E CA -1.064 55.261 56.400 -0.125 0.000 0.761 33 E CB 1.871 31.578 29.700 0.013 0.000 1.133 33 E HN 0.451 8.796 8.360 -0.025 0.000 0.409 34 I N 7.015 127.360 120.570 -0.376 0.000 2.495 34 I HA 0.233 4.310 4.170 -0.155 0.000 0.277 34 I C -1.785 174.223 176.117 -0.182 0.000 1.045 34 I CA -1.822 59.332 61.300 -0.243 0.000 1.135 34 I CB 0.071 37.921 38.000 -0.250 0.000 1.241 34 I HN -0.053 7.862 8.210 -0.491 0.000 0.469 35 H N 7.260 126.457 119.070 0.212 0.000 2.541 35 H HA 0.188 4.827 4.556 0.138 0.000 0.316 35 H C -0.996 174.549 175.328 0.361 0.000 1.043 35 H CA -0.454 55.720 56.048 0.210 0.000 1.232 35 H CB 0.806 30.609 29.762 0.069 0.000 1.406 35 H HN 0.214 8.559 8.280 0.108 0.000 0.469 36 F N 1.628 121.584 119.950 0.010 0.000 2.817 36 F HA 0.398 4.925 4.527 0.001 0.000 0.317 36 F C -2.831 172.953 175.800 -0.026 0.000 1.168 36 F CA -1.951 56.040 58.000 -0.014 0.000 0.911 36 F CB 1.711 40.688 39.000 -0.039 0.000 1.337 36 F HN -0.014 8.262 8.300 -0.040 0.000 0.464 37 K N 0.330 120.653 120.400 -0.129 0.000 2.221 37 K HA 0.773 5.122 4.320 -0.287 -0.201 0.258 37 K C -1.300 175.174 176.600 -0.211 0.000 0.944 37 K CA -1.367 54.793 56.287 -0.211 0.000 0.823 37 K CB 1.962 34.420 32.500 -0.070 0.000 1.113 37 K HN 0.007 8.291 8.250 0.057 0.000 0.431 38 V N 2.117 121.932 119.914 -0.165 0.000 3.164 38 V HA 0.483 4.570 4.120 -0.054 0.000 0.313 38 V C -1.879 174.354 176.094 0.231 0.000 1.188 38 V CA -2.761 59.529 62.300 -0.016 0.000 1.058 38 V CB 4.444 36.239 31.823 -0.046 0.000 1.110 38 V HN 0.027 8.112 8.190 -0.176 0.000 0.453 39 K N -1.977 118.600 120.400 0.295 0.000 2.138 39 K HA 0.828 5.600 4.320 0.282 -0.282 0.263 39 K C -0.578 176.081 176.600 0.098 0.000 0.965 39 K CA -1.210 55.234 56.287 0.261 0.000 0.868 39 K CB 1.870 34.531 32.500 0.268 0.000 1.083 39 K HN -0.017 8.365 8.250 0.220 0.000 0.443 40 M N 3.403 123.028 119.600 0.043 0.000 3.106 40 M HA 0.332 4.816 4.480 0.007 0.000 0.213 40 M C -0.572 175.708 176.300 -0.034 0.000 1.117 40 M CA -0.865 54.439 55.300 0.006 0.000 0.900 40 M CB -0.316 32.294 32.600 0.018 0.000 1.339 40 M HN -0.087 8.222 8.290 0.031 0.000 0.542 41 T N 0.023 114.548 114.554 -0.049 0.000 3.014 41 T HA 0.153 4.461 4.350 -0.070 0.000 0.250 41 T C 0.146 174.767 174.700 -0.132 0.000 1.060 41 T CA 0.706 62.760 62.100 -0.077 0.000 1.040 41 T CB 0.738 69.567 68.868 -0.065 0.000 0.971 41 T HN 0.007 8.228 8.240 -0.032 0.000 0.497 42 T N -0.391 114.063 114.554 -0.167 0.000 2.773 42 T HA 0.153 4.228 4.350 -0.458 0.000 0.278 42 T C -1.111 173.375 174.700 -0.357 0.000 1.011 42 T CA -2.094 59.790 62.100 -0.361 0.000 1.014 42 T CB 2.040 70.732 68.868 -0.293 0.000 1.293 42 T HN -0.723 7.411 8.240 -0.110 0.040 0.554 43 H N -1.370 117.649 119.070 -0.084 0.000 2.815 43 H HA -0.111 4.312 4.556 -0.222 0.000 0.389 43 H C 2.049 177.291 175.328 -0.142 0.000 1.585 43 H CA 0.478 56.426 56.048 -0.168 0.000 1.472 43 H CB 0.281 29.938 29.762 -0.175 0.000 1.519 43 H HN 0.100 7.332 8.280 -1.747 0.000 0.603 44 L N -6.389 114.780 121.223 -0.090 0.000 2.675 44 L HA 0.146 4.510 4.340 0.040 0.000 0.239 44 L C 0.417 177.318 176.870 0.052 0.000 1.151 44 L CA 0.923 55.763 54.840 -0.000 0.000 0.905 44 L CB -1.308 40.747 42.059 -0.007 0.000 1.057 44 L HN 0.443 8.524 8.230 -0.248 0.000 0.435 45 K N 0.784 121.206 120.400 0.036 0.000 2.057 45 K HA -0.416 3.901 4.320 -0.005 0.000 0.207 45 K C 1.526 178.160 176.600 0.057 0.000 1.049 45 K CA 3.999 60.305 56.287 0.032 0.000 0.931 45 K CB -0.513 32.019 32.500 0.054 0.000 0.714 45 K HN 0.124 8.301 8.250 0.052 0.104 0.440 46 K N -1.695 118.744 120.400 0.065 0.000 2.057 46 K HA -0.299 4.064 4.320 0.072 0.000 0.207 46 K C 2.387 179.063 176.600 0.127 0.000 1.049 46 K CA 2.631 58.967 56.287 0.081 0.000 0.931 46 K CB -0.909 31.631 32.500 0.066 0.000 0.714 46 K HN -0.462 7.819 8.250 0.053 0.000 0.440 47 L N -1.125 120.185 121.223 0.145 0.000 2.023 47 L HA -0.150 4.333 4.340 0.237 0.000 0.205 47 L C 1.425 178.476 176.870 0.302 0.000 1.073 47 L CA 3.389 58.356 54.840 0.212 0.000 0.745 47 L CB -0.480 41.672 42.059 0.155 0.000 0.900 47 L HN -0.697 7.604 8.230 0.118 0.000 0.435 48 K N -2.393 118.170 120.400 0.271 0.000 2.167 48 K HA -0.243 4.466 4.320 0.648 0.000 0.203 48 K C 1.745 178.466 176.600 0.202 0.000 1.052 48 K CA 2.790 59.296 56.287 0.364 0.000 0.956 48 K CB -0.579 32.024 32.500 0.172 0.000 0.735 48 K HN -0.281 8.094 8.250 0.208 0.000 0.451 49 E N 0.554 120.804 120.200 0.083 0.000 2.058 49 E HA -0.368 3.964 4.350 -0.030 0.000 0.194 49 E C 1.992 178.641 176.600 0.082 0.000 0.997 49 E CA 3.506 59.927 56.400 0.034 0.000 0.801 49 E CB -0.235 29.480 29.700 0.025 0.000 0.746 49 E HN 0.576 8.863 8.360 0.081 0.122 0.450 50 S N -0.277 115.499 115.700 0.127 0.000 2.368 50 S HA -0.341 4.170 4.470 0.068 0.000 0.225 50 S C 1.806 176.491 174.600 0.142 0.000 1.030 50 S CA 3.394 61.663 58.200 0.114 0.000 0.999 50 S CB 0.101 63.382 63.200 0.134 0.000 0.844 50 S HN -0.700 7.696 8.310 0.144 0.000 0.459 51 Y N 2.887 123.238 120.300 0.085 0.000 2.181 51 Y HA -0.346 4.200 4.550 -0.007 0.000 0.288 51 Y C 1.680 177.650 175.900 0.116 0.000 1.146 51 Y CA 2.961 61.115 58.100 0.089 0.000 1.164 51 Y CB -0.082 38.511 38.460 0.222 0.000 0.982 51 Y HN -0.734 7.707 8.280 0.385 0.070 0.515 52 C N -0.830 118.473 119.300 0.006 0.000 2.462 52 C HA -0.340 4.169 4.460 -0.146 -0.136 0.278 52 C C 2.559 177.494 174.990 -0.091 0.000 1.253 52 C CA 3.345 62.315 59.018 -0.081 0.000 1.713 52 C CB -0.828 26.889 27.740 -0.038 0.000 2.049 52 C HN 0.796 8.917 8.230 0.166 0.209 0.477 53 Q N -1.027 118.746 119.800 -0.046 0.000 2.119 53 Q HA -0.282 4.035 4.340 -0.038 0.000 0.201 53 Q C 1.996 177.966 176.000 -0.051 0.000 0.972 53 Q CA 2.685 58.465 55.803 -0.038 0.000 0.847 53 Q CB -0.019 28.710 28.738 -0.015 0.000 0.903 53 Q HN 0.062 8.322 8.270 -0.017 0.000 0.433 54 R N -3.544 116.923 120.500 -0.055 0.000 2.148 54 R HA -0.179 4.136 4.340 -0.042 0.000 0.223 54 R C 1.238 177.482 176.300 -0.094 0.000 1.088 54 R CA 2.074 58.139 56.100 -0.059 0.000 0.985 54 R CB -0.058 30.216 30.300 -0.042 0.000 0.880 54 R HN -0.292 7.953 8.270 -0.041 0.000 0.451 55 Q N -3.616 116.086 119.800 -0.162 0.000 2.619 55 Q HA 0.155 4.421 4.340 -0.123 0.000 0.230 55 Q C -0.511 175.398 176.000 -0.152 0.000 0.871 55 Q CA 0.001 55.694 55.803 -0.184 0.000 0.934 55 Q CB 3.192 31.730 28.738 -0.334 0.000 1.183 55 Q HN -0.513 7.520 8.270 -0.194 0.121 0.631 56 G N -3.147 105.550 108.800 -0.172 0.000 2.524 56 G HA2 0.061 3.984 3.960 -0.062 0.000 0.306 56 G HA3 0.061 3.975 3.960 -0.077 0.000 0.306 56 G C -2.209 172.663 174.900 -0.046 0.000 1.420 56 G CA -0.337 44.711 45.100 -0.087 0.000 1.086 56 G HN -0.295 7.764 8.290 -0.246 0.083 0.591 57 V N 3.957 123.858 119.914 -0.021 0.000 2.585 57 V HA 0.121 4.234 4.120 -0.012 0.000 0.296 57 V C -0.841 175.281 176.094 0.047 0.000 1.035 57 V CA -3.539 58.761 62.300 -0.000 0.000 1.084 57 V CB 1.094 32.910 31.823 -0.012 0.000 0.953 57 V HN -0.047 8.127 8.190 -0.026 0.000 0.483 58 P HA 0.010 4.679 4.420 0.216 -0.119 0.228 58 P C -0.581 176.772 177.300 0.088 0.000 1.151 58 P CA 1.585 64.783 63.100 0.163 0.000 0.770 58 P CB 0.122 31.944 31.700 0.203 0.000 0.786 59 M N -4.665 114.959 119.600 0.039 0.000 2.195 59 M HA -0.258 4.238 4.480 0.026 0.000 0.260 59 M C 1.031 177.350 176.300 0.033 0.000 1.066 59 M CA 2.165 57.481 55.300 0.027 0.000 1.089 59 M CB -0.127 32.478 32.600 0.008 0.000 1.377 59 M HN -0.186 8.053 8.290 0.020 0.063 0.411 60 N N -4.380 114.341 118.700 0.035 0.000 2.211 60 N HA 0.078 4.835 4.740 0.028 0.000 0.216 60 N C 0.362 175.896 175.510 0.039 0.000 1.240 60 N CA 1.036 54.104 53.050 0.030 0.000 0.895 60 N CB 1.906 40.403 38.487 0.017 0.000 1.102 60 N HN -0.475 7.904 8.380 0.037 0.023 0.498 61 S N -2.484 113.249 115.700 0.054 0.000 2.917 61 S HA 0.215 4.715 4.470 0.051 0.000 0.269 61 S C -1.486 173.169 174.600 0.091 0.000 1.072 61 S CA 0.833 59.067 58.200 0.057 0.000 0.967 61 S CB 2.539 65.760 63.200 0.034 0.000 0.906 61 S HN -0.560 7.787 8.310 0.062 0.000 0.463 62 L N 1.813 123.112 121.223 0.127 0.000 2.357 62 L HA 0.191 4.753 4.340 0.129 -0.145 0.273 62 L C -0.442 176.612 176.870 0.307 0.000 1.080 62 L CA 0.001 54.956 54.840 0.192 0.000 0.803 62 L CB 1.279 43.487 42.059 0.248 0.000 1.174 62 L HN -0.955 7.344 8.230 0.116 0.000 0.443 63 R N 0.493 121.177 120.500 0.306 0.000 2.686 63 R HA 0.250 4.852 4.340 0.438 0.000 0.286 63 R C -2.310 174.249 176.300 0.431 0.000 0.969 63 R CA -1.560 54.782 56.100 0.404 0.000 0.898 63 R CB 3.666 34.144 30.300 0.297 0.000 1.183 63 R HN -0.040 8.256 8.270 0.188 0.087 0.456 64 F N 1.762 121.847 119.950 0.224 0.000 2.426 64 F HA 0.249 5.022 4.527 0.228 -0.109 0.348 64 F C -1.461 174.499 175.800 0.267 0.000 1.124 64 F CA -1.154 56.992 58.000 0.243 0.000 1.008 64 F CB 1.907 41.052 39.000 0.241 0.000 1.139 64 F HN 0.329 9.023 8.300 0.656 0.000 0.452 65 L N 2.676 124.094 121.223 0.326 0.000 2.307 65 L HA 0.465 5.141 4.340 0.316 -0.147 0.284 65 L C -2.343 174.695 176.870 0.281 0.000 1.023 65 L CA -1.335 53.694 54.840 0.316 0.000 0.810 65 L CB 2.496 44.784 42.059 0.381 0.000 1.231 65 L HN 0.926 9.138 8.230 0.159 0.113 0.423 66 F N 7.144 127.191 119.950 0.163 0.000 2.376 66 F HA 0.431 5.134 4.527 0.126 -0.101 0.234 66 F C 0.485 176.344 175.800 0.098 0.000 1.010 66 F CA 0.547 58.632 58.000 0.141 0.000 1.100 66 F CB 2.527 41.645 39.000 0.196 0.000 1.360 66 F HN -0.054 8.493 8.300 0.412 0.000 0.649 67 E N 0.536 121.047 120.200 0.519 0.000 2.347 67 E HA -0.165 4.344 4.350 0.266 0.000 0.196 67 E C 0.656 177.353 176.600 0.162 0.000 1.008 67 E CA 1.857 58.432 56.400 0.291 0.000 0.852 67 E CB -0.059 29.788 29.700 0.245 0.000 0.783 67 E HN 0.375 9.092 8.360 0.595 0.000 0.505 68 G N -3.852 105.046 108.800 0.164 0.000 3.509 68 G HA2 -0.216 3.811 3.960 0.111 0.000 0.220 68 G HA3 -0.216 3.799 3.960 0.091 0.000 0.220 68 G C -1.585 173.382 174.900 0.111 0.000 0.951 68 G CA -0.341 44.828 45.100 0.115 0.000 0.844 68 G HN -0.106 8.268 8.290 0.218 0.047 0.568 69 Q N -1.827 118.045 119.800 0.120 0.000 2.359 69 Q HA 0.241 4.619 4.340 0.063 0.000 0.275 69 Q C -1.782 174.292 176.000 0.123 0.000 1.082 69 Q CA -2.244 53.611 55.803 0.087 0.000 0.849 69 Q CB 2.263 31.031 28.738 0.050 0.000 1.377 69 Q HN -0.490 7.933 8.270 0.144 -0.067 0.452 70 R N 1.767 122.324 120.500 0.095 0.000 2.484 70 R HA -0.061 4.580 4.340 0.200 -0.181 0.293 70 R C 0.078 176.450 176.300 0.120 0.000 1.023 70 R CA 1.374 57.555 56.100 0.135 0.000 1.037 70 R CB 0.051 30.403 30.300 0.087 0.000 0.951 70 R HN 0.332 8.635 8.270 0.056 0.000 0.418 71 I N 1.081 121.765 120.570 0.190 0.000 3.217 71 I HA 0.310 4.464 4.170 -0.027 0.000 0.308 71 I C -1.673 174.552 176.117 0.181 0.000 1.091 71 I CA -1.682 59.690 61.300 0.120 0.000 1.013 71 I CB 2.844 40.971 38.000 0.212 0.000 1.250 71 I HN -0.428 7.952 8.210 0.283 0.000 0.496 72 A N -0.868 122.083 122.820 0.219 0.000 2.624 72 A HA 0.338 4.729 4.320 0.119 0.000 0.267 72 A C -1.106 176.613 177.584 0.224 0.000 1.282 72 A CA -0.808 51.351 52.037 0.202 0.000 0.934 72 A CB 1.375 20.448 19.000 0.122 0.000 1.510 72 A HN -0.328 7.857 8.150 0.058 0.000 0.477 73 D N -5.281 115.142 120.400 0.039 0.000 2.538 73 D HA 0.003 4.548 4.640 -0.157 0.000 0.231 73 D C -1.431 174.745 176.300 -0.207 0.000 1.229 73 D CA -0.080 53.863 54.000 -0.096 0.000 0.828 73 D CB 0.400 41.164 40.800 -0.061 0.000 1.035 73 D HN 0.060 8.443 8.370 0.021 0.000 0.495 74 N N -3.771 114.797 118.700 -0.220 0.000 2.365 74 N HA 0.072 3.882 4.740 -1.550 0.000 0.257 74 N C -1.399 174.014 175.510 -0.162 0.000 1.287 74 N CA -0.795 51.901 53.050 -0.590 0.000 0.882 74 N CB -0.213 38.023 38.487 -0.419 0.000 1.250 74 N HN -0.394 7.957 8.380 0.057 0.062 0.507 75 H N -4.405 114.632 119.070 -0.054 0.000 2.866 75 H HA 0.355 4.917 4.556 0.010 0.000 0.287 75 H C -1.652 173.683 175.328 0.011 0.000 1.106 75 H CA -1.287 54.752 56.048 -0.015 0.000 1.396 75 H CB 0.417 30.131 29.762 -0.079 0.000 1.469 75 H HN -0.525 7.382 8.280 -0.623 0.000 0.500 76 T N 3.631 118.233 114.554 0.080 0.000 2.781 76 T HA 0.099 4.406 4.350 -0.071 0.000 0.252 76 T C -0.565 174.144 174.700 0.015 0.000 1.039 76 T CA 2.563 64.662 62.100 -0.001 0.000 1.147 76 T CB -1.547 67.317 68.868 -0.008 0.000 0.865 76 T HN 0.311 8.650 8.240 0.165 0.000 0.423 77 P HA -0.125 4.307 4.420 0.019 0.000 0.218 77 P C 0.596 177.919 177.300 0.039 0.000 1.148 77 P CA 1.793 64.911 63.100 0.030 0.000 0.822 77 P CB -0.245 31.473 31.700 0.030 0.000 0.784 78 K N -0.767 119.670 120.400 0.062 0.000 1.983 78 K HA -0.222 4.118 4.320 0.033 0.000 0.225 78 K C 1.451 178.085 176.600 0.057 0.000 1.030 78 K CA 2.270 58.592 56.287 0.058 0.000 1.027 78 K CB -0.166 32.386 32.500 0.087 0.000 0.757 78 K HN 0.199 8.475 8.250 0.082 0.023 0.444 79 E N -3.015 117.231 120.200 0.076 0.000 2.501 79 E HA 0.142 4.542 4.350 0.083 0.000 0.200 79 E C 0.062 176.663 176.600 0.002 0.000 1.016 79 E CA 0.036 56.464 56.400 0.048 0.000 0.921 79 E CB 0.726 30.440 29.700 0.023 0.000 1.034 79 E HN 0.064 8.531 8.360 0.178 0.000 0.468 80 L N -2.172 119.031 121.223 -0.034 0.000 2.872 80 L HA 0.211 4.555 4.340 0.007 0.000 0.245 80 L C 0.495 177.376 176.870 0.019 0.000 1.211 80 L CA -0.810 54.006 54.840 -0.039 0.000 1.013 80 L CB 0.012 41.987 42.059 -0.140 0.000 1.326 80 L HN -0.732 7.428 8.230 -0.001 0.069 0.525 81 G N -2.326 106.497 108.800 0.038 0.000 3.088 81 G HA2 -0.057 3.913 3.960 0.017 0.000 0.212 81 G HA3 -0.057 3.922 3.960 0.031 0.000 0.212 81 G C 0.245 175.170 174.900 0.041 0.000 1.173 81 G CA -0.537 44.582 45.100 0.031 0.000 0.779 81 G HN -0.262 7.978 8.290 0.049 0.079 0.540 82 M N -1.864 117.775 119.600 0.065 0.000 2.241 82 M HA -0.016 4.493 4.480 0.049 0.000 0.335 82 M C 0.277 176.600 176.300 0.038 0.000 1.122 82 M CA -0.383 54.953 55.300 0.060 0.000 1.164 82 M CB -0.235 32.421 32.600 0.093 0.000 1.459 82 M HN -0.673 7.577 8.290 0.087 0.092 0.461 83 E N 2.726 122.941 120.200 0.025 0.000 2.332 83 E HA -0.066 4.292 4.350 0.013 0.000 0.202 83 E C -0.472 176.137 176.600 0.015 0.000 0.877 83 E CA 0.966 57.375 56.400 0.015 0.000 0.979 83 E CB 0.924 30.628 29.700 0.007 0.000 0.969 83 E HN 0.451 8.826 8.360 0.025 0.000 0.495 84 E N -2.170 118.037 120.200 0.011 0.000 2.743 84 E HA 0.099 4.517 4.350 0.006 -0.064 0.222 84 E C -1.691 174.904 176.600 -0.008 0.000 0.959 84 E CA 0.056 56.459 56.400 0.004 0.000 1.198 84 E CB 1.395 31.098 29.700 0.007 0.000 1.100 84 E HN 0.102 8.470 8.360 0.013 0.000 0.518 85 E N -0.644 119.554 120.200 -0.004 0.000 2.923 85 E HA 0.140 4.569 4.350 -0.028 -0.096 0.266 85 E C -2.191 174.402 176.600 -0.012 0.000 1.157 85 E CA -0.888 55.504 56.400 -0.014 0.000 0.795 85 E CB 0.682 30.380 29.700 -0.003 0.000 1.454 85 E HN -0.423 7.942 8.360 0.009 0.000 0.386 86 D N 2.515 122.888 120.400 -0.044 0.000 2.269 86 D HA 0.291 4.939 4.640 0.012 0.000 0.244 86 D C -2.125 174.055 176.300 -0.200 0.000 0.992 86 D CA -1.860 52.107 54.000 -0.055 0.000 0.894 86 D CB 3.219 44.025 40.800 0.011 0.000 1.248 86 D HN -0.004 8.323 8.370 -0.071 0.000 0.468 87 V N 1.856 121.553 119.914 -0.361 0.000 2.888 87 V HA 0.532 4.620 4.120 -0.323 -0.163 0.309 87 V C -2.341 173.333 176.094 -0.701 0.000 1.114 87 V CA -2.253 59.806 62.300 -0.402 0.000 0.940 87 V CB 3.065 34.758 31.823 -0.217 0.000 1.021 87 V HN 0.213 8.165 8.190 -0.396 0.000 0.426 88 I N 6.559 126.818 120.570 -0.520 0.000 2.686 88 I HA 0.387 4.413 4.170 -0.473 -0.140 0.295 88 I C -2.035 173.906 176.117 -0.293 0.000 1.114 88 I CA -1.013 60.022 61.300 -0.442 0.000 1.038 88 I CB 4.726 42.527 38.000 -0.332 0.000 1.238 88 I HN 0.185 8.161 8.210 -0.390 0.000 0.420 89 E N 5.697 125.767 120.200 -0.217 0.000 2.187 89 E HA 0.604 4.880 4.350 -0.334 -0.127 0.268 89 E C -1.004 175.350 176.600 -0.410 0.000 0.896 89 E CA -1.450 54.769 56.400 -0.302 0.000 0.766 89 E CB 2.220 31.793 29.700 -0.212 0.000 1.142 89 E HN 1.031 9.193 8.360 -0.115 0.129 0.408 90 V N 0.555 120.130 119.914 -0.564 0.000 2.628 90 V HA 0.961 5.059 4.120 -0.401 -0.218 0.306 90 V C -0.514 175.236 176.094 -0.574 0.000 1.045 90 V CA -3.275 58.691 62.300 -0.556 0.000 0.905 90 V CB 1.826 33.238 31.823 -0.686 0.000 0.997 90 V HN 1.138 8.906 8.190 -0.508 0.117 0.436 91 Y N 4.139 124.383 120.300 -0.093 0.000 2.356 91 Y HA 0.265 4.793 4.550 -0.038 0.000 0.334 91 Y C -0.828 175.065 175.900 -0.013 0.000 0.958 91 Y CA -1.206 56.874 58.100 -0.034 0.000 1.196 91 Y CB 1.002 39.458 38.460 -0.006 0.000 1.137 91 Y HN 0.170 8.451 8.280 0.189 0.113 0.485 92 Q N 4.377 124.217 119.800 0.066 0.000 2.282 92 Q HA 0.263 4.849 4.340 0.070 -0.204 0.260 92 Q C -0.467 175.567 176.000 0.056 0.000 0.964 92 Q CA -0.924 54.910 55.803 0.051 0.000 0.880 92 Q CB 2.132 30.870 28.738 0.001 0.000 1.286 92 Q HN 0.491 8.768 8.270 0.012 0.000 0.445 93 E N 2.692 122.923 120.200 0.052 0.000 2.372 93 E HA -0.046 4.329 4.350 0.042 0.000 0.201 93 E C -0.744 175.869 176.600 0.022 0.000 0.938 93 E CA 0.579 57.003 56.400 0.040 0.000 0.944 93 E CB 1.161 30.886 29.700 0.042 0.000 0.937 93 E HN 0.207 8.600 8.360 0.055 0.000 0.495 94 Q N -1.556 118.254 119.800 0.016 0.000 2.397 94 Q HA 0.309 4.650 4.340 0.002 0.000 0.275 94 Q C -0.255 175.743 176.000 -0.004 0.000 1.090 94 Q CA -0.871 54.935 55.803 0.004 0.000 0.809 94 Q CB 1.706 30.445 28.738 0.003 0.000 1.362 94 Q HN -0.420 7.863 8.270 0.022 0.000 0.431 95 T N -0.877 113.671 114.554 -0.010 0.000 3.001 95 T HA 0.147 4.486 4.350 -0.019 0.000 0.251 95 T C 0.943 175.633 174.700 -0.017 0.000 1.040 95 T CA -0.345 61.746 62.100 -0.015 0.000 0.985 95 T CB 0.912 69.773 68.868 -0.011 0.000 1.011 95 T HN 0.113 8.347 8.240 -0.010 0.000 0.509 96 G N 0.868 109.656 108.800 -0.019 0.000 2.746 96 G HA2 -0.097 3.846 3.960 -0.028 0.000 0.685 96 G HA3 -0.097 3.851 3.960 -0.019 0.000 0.685 96 G C -1.297 173.584 174.900 -0.031 0.000 1.350 96 G CA -0.424 44.662 45.100 -0.024 0.000 0.837 96 G HN -0.404 7.875 8.290 -0.019 0.000 0.564 97 G N -1.401 107.370 108.800 -0.049 0.000 2.632 97 G HA2 0.250 4.200 3.960 -0.016 0.000 0.292 97 G HA3 0.250 4.107 3.960 -0.171 0.000 0.292 97 G C -0.973 173.850 174.900 -0.129 0.000 1.465 97 G CA -0.128 44.914 45.100 -0.097 0.000 0.824 97 G HN -0.108 8.155 8.290 -0.044 0.000 0.509 98 H N -2.515 116.550 119.070 -0.008 0.000 2.547 98 H HA 0.068 4.620 4.556 -0.008 0.000 0.272 98 H C 0.010 175.335 175.328 -0.005 0.000 0.989 98 H CA 0.349 56.393 56.048 -0.007 0.000 1.214 98 H CB 0.075 29.833 29.762 -0.007 0.000 1.389 98 H HN 0.111 8.329 8.280 -0.103 0.000 0.577 99 S N 0.800 116.119 115.700 -0.634 0.000 2.603 99 S HA 0.055 4.436 4.470 -0.149 0.000 0.268 99 S C 0.713 175.233 174.600 -0.133 0.000 1.317 99 S CA -0.482 57.532 58.200 -0.310 0.000 1.012 99 S CB 1.107 64.084 63.200 -0.372 0.000 0.926 99 S HN -0.630 7.063 8.310 -0.933 0.058 0.539 100 T N 2.099 116.614 114.554 -0.065 0.000 2.788 100 T HA -0.141 4.192 4.350 -0.029 0.000 0.268 100 T C 0.441 175.113 174.700 -0.046 0.000 1.044 100 T CA 1.515 63.592 62.100 -0.038 0.000 1.139 100 T CB 0.143 68.999 68.868 -0.020 0.000 0.867 100 T HN 0.007 8.219 8.240 -0.048 0.000 0.454 101 V N 0.000 119.880 119.914 -0.056 0.000 2.409 101 V HA 0.000 4.092 4.120 -0.046 0.000 0.244 101 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 101 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 101 V HN 0.000 8.140 8.190 -0.065 0.011 0.556